N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide

C18H20N2O3S — CID 46449768

IUPACN-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide
SMILESCC(Sc1ccccc1)C(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O3S/c1-13(15-8-7-9-16(12-15)20(22)23)19(3)18(21)14(2)24-17-10-5-4-6-11-17/h4-14H,1-3H3
InChIKeyVEFPOVJSQVACHP-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.30
Rot. Bonds6

About N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide

N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide (PubChem CID 46449768) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide
PubChem CID46449768
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide
SMILESCC(Sc1ccccc1)C(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O3S/c1-13(15-8-7-9-16(12-15)20(22)23)19(3)18(21)14(2)24-17-10-5-4-6-11-17/h4-14H,1-3H3
InChIKeyVEFPOVJSQVACHP-UHFFFAOYSA-N
XLogP4.30
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea
CID 51935198
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 116678603
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide
CID 56789237
2-methoxy-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 103029241
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
N,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
CID 51222342
3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55997750
3-nitro-N'-[(2R)-2-phenylsulfanylpropanoyl]benzohydrazide
CID 9333588

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide?
The IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide (CID 46449768) is N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide.
What is the SMILES notation for N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide?
The canonical SMILES for N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide is CC(Sc1ccccc1)C(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide?
The InChIKey is VEFPOVJSQVACHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13(15-8-7-9-16(12-15)20(22)23)19(3)18(21)14(2)24-17-10-5-4-6-11-17/h4-14H,1-3H3.
What are the key properties of N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide?
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide has a molecular weight of 344.44 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide is sourced from PubChem (CID 46449768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).